ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

C26H40N2O10 — CID 25199035

IUPACethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC(=O)N(Cc1ccc(OC)cc1)C(=O)OCC)N(COCCOC)C(=O)OC(C)(C)C
InChIInChI=1S/C26H40N2O10/c1-8-36-23(30)21(28(18-35-15-14-33-6)25(32)38-26(3,4)5)16-22(29)27(24(31)37-9-2)17-19-10-12-20(34-7)13-11-19/h10-13,21H,8-9,14-18H2,1-7H3/t21-/m0/s1
InChIKeyPIBYDALTCXRUBK-NRFANRHFSA-N
MW540.61 g/mol
LogP3.36
Rot. Bonds14

About ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (PubChem CID 25199035) has the molecular formula C26H40N2O10 and a molecular weight of 540.61 g/mol. Its IUPAC name is ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
PubChem CID25199035
Molecular FormulaC26H40N2O10
Molecular Weight540.61 g/mol
Exact Mass540.27
IUPAC Nameethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC(=O)N(Cc1ccc(OC)cc1)C(=O)OCC)N(COCCOC)C(=O)OC(C)(C)C
InChIInChI=1S/C26H40N2O10/c1-8-36-23(30)21(28(18-35-15-14-33-6)25(32)38-26(3,4)5)16-22(29)27(24(31)37-9-2)17-19-10-12-20(34-7)13-11-19/h10-13,21H,8-9,14-18H2,1-7H3/t21-/m0/s1
InChIKeyPIBYDALTCXRUBK-NRFANRHFSA-N
XLogP3.36
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139916693
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916788
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100613168
2-(2-methoxyethoxy)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 103602434
(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539
2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132664124
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid
CID 164888535
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate
CID 16686776

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (CID 25199035) is ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is CCOC(=O)[C@H](CC(=O)N(Cc1ccc(OC)cc1)C(=O)OCC)N(COCCOC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The InChIKey is PIBYDALTCXRUBK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H40N2O10/c1-8-36-23(30)21(28(18-35-15-14-33-6)25(32)38-26(3,4)5)16-22(29)27(24(31)37-9-2)17-19-10-12-20(34-7)13-11-19/h10-13,21H,8-9,14-18H2,1-7H3/t21-/m0/s1.
What are the key properties of ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate has a molecular weight of 540.61 g/mol, XLogP of 3.36, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 25199035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).